<i>electronic Ligand Builder and Optimization Workbench</i>(<i>eLBOW</i>): a tool for ligand coordinate and restraint generation

Abstract

The electronic Ligand Builder and Optimization Workbench (eLBOW) is a program module of the PHENIX suite of computational crystallographic software. It is designed to be a flexible procedure that uses simple and fast quantum-chemical techniques to provide chemically accurate information for novel and known ligands alike. A variety of input formats and options allow the attainment of a number of diverse goals including geometry optimization and generation of restraints.